1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C16H29N5O3 — CID 3662259

IUPAC1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C(C)=NNCCN(CC)CC)c(=O)[nH]c1=O
InChIInChI=1S/C16H29N5O3/c1-5-8-10-21-15(23)13(14(22)18-16(21)24)12(4)19-17-9-11-20(6-2)7-3/h17,23H,5-11H2,1-4H3,(H,18,22,24)
InChIKeyXAPZTLWCIAKRGX-UHFFFAOYSA-N
MW339.44 g/mol
LogP0.70
Rot. Bonds10

About 1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3662259) has the molecular formula C16H29N5O3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3662259
Molecular FormulaC16H29N5O3
Molecular Weight339.44 g/mol
Exact Mass339.23
IUPAC Name1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C(C)=NNCCN(CC)CC)c(=O)[nH]c1=O
InChIInChI=1S/C16H29N5O3/c1-5-8-10-21-15(23)13(14(22)18-16(21)24)12(4)19-17-9-11-20(6-2)7-3/h17,23H,5-11H2,1-4H3,(H,18,22,24)
InChIKeyXAPZTLWCIAKRGX-UHFFFAOYSA-N
XLogP0.70
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 135842130
1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 3251903
1-[3-(diethylamino)propyl]-6-hydroxy-5-methylpyrimidine-2,4-dione
CID 112598583
N-butyl-6-hydroxy-2,4-dioxo-1-propylpyrimidine-5-carboxamide
CID 66522821
5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 3708458
5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 3709684
1-butyl-5-(C-ethyl-N-piperidin-1-ylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 3749603
5-[(E)-N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 135821934
1-cyclohexyl-5-[N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3743763
6-hydroxy-5-methyl-1-octylpyrimidine-2,4-dione
CID 112601536
5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 3799458
1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3759292

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 3662259) is 1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(C(C)=NNCCN(CC)CC)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is XAPZTLWCIAKRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O3/c1-5-8-10-21-15(23)13(14(22)18-16(21)24)12(4)19-17-9-11-20(6-2)7-3/h17,23H,5-11H2,1-4H3,(H,18,22,24).
What are the key properties of 1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 339.44 g/mol, XLogP of 0.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3662259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).